From dc17bfc18524a3375d5edf2b17424bf9b2ca782f Mon Sep 17 00:00:00 2001 From: Han Wang Date: Tue, 23 Feb 2021 22:28:17 +0800 Subject: [PATCH] dump the deepmd/npy data with only one set --- dpgen/collect/collect.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/dpgen/collect/collect.py b/dpgen/collect/collect.py index 91d13b857..25f96c23b 100644 --- a/dpgen/collect/collect.py +++ b/dpgen/collect/collect.py @@ -78,7 +78,9 @@ def collect_data(target_folder, param_file, output, # dump iter data for kk in coll_data.keys(): out_dir = 'sys.%s' % kk - coll_data[kk].to('deepmd/npy', os.path.join(output, out_dir)) + nframes = coll_data[kk].get_nframes() + coll_data[kk].to('deepmd/npy', os.path.join(output, out_dir), set_size = nframes) + # coll_data[kk].to('deepmd/npy', os.path.join(output, out_dir)) def gen_collect(args): collect_data(args.JOB_DIR, args.parameter, args.OUTPUT,